Faculty
Richard Hennig
Director of QTP
Webpage: http://hennig.mse.ufl.edu/
Email: rhennig@mse.ufl.edu
Professor of Materials Science and Engineering. His research interests include computational methods for materials discovery and design (materials genome initiative context) and computational predicition and characterization of nano-structured and 2D materials.
Links
Alberto Perez
Associate Director of QTP
Webpage: https://perez.chem.ufl.edu
Email: perez@chem.ufl.edu
William R. Kenan, Jr. Associate Professor of Chemistry. Dr. Perez works on integrative structural biology to combine experimental data with simulation techniques (Molecular Dynamics) to understand the behavior of proteins and nucleic acids: structure, function, their interactions and mechanisms of action.
Links
Rodney J. Bartlett
Webpage: https://people.clas.ufl.edu/rodbartl/
Email: bartlett@qtp.ufl.edu
Graduate Research Professor of Chemistry and Physics and Director of QTP 2012-2017. His main research interest is in highly correlated methods for ab initio electronic structure theory, including Coupled Cluster Methods and Many Body Perturbation Theory.
Links
Adrian E. Roitberg
Webpage: https://www.chem.ufl.edu/about-all/directory/people/name/adrian-roitberg/
Email: roitberg@qtp.ufl.edu
Frank E. Hariss Professor of Chemistry. His main research interest is in accurate calculations of biologically relevant molecular systems and processes using proven methods from Quantum Mechanics, Statistical Mechanics and Molecular Dynamics. He is also interested in advanced visualization.
Links
Mingjie Liu
Webpage: https://www.chem.ufl.edu/about-all/directory/people/name/mingjie-liu/
Email: mliu@chem.ufl.edu
Ass. Professor of Chemistry. Dr. Liu’s current interests are direct towards several domains, including achieving carbon neutrality, enhancing fuel production, harnessing solar energy, advancing water treatment techniques, and developing cutting-edge energy storage solutions.
Links
Ramon A. Miranda Quintana
Webpage: https://quintana.chem.ufl.edu/
Email: quintana@chem.ufl.edu
Ass. Professor of Chemistry. Dr. Miranda Quintana works on the development of new wavefunction forms suitable to study strongly correlated systems. He will develop, implement, and test new methods suitable to study the electronic structure of novel compounds. This will allow us to rationally design new catalysts, materials, and molecular devices with desired features.
Links
Xiaoguang Zhang
Webpage: https://www.phys.ufl.edu/wp/index.php/people/faculty/xiaoguang-zhang/
Email: xgz@ufl.edu
Professor of Physics. Main research interests include (a) theory, modelling and computation of transport phenomena in magnetic tunnel junctions, molecular junctions, and other nanoscale systems; (b) semi-conductor electron mobility and capture cross-section calculations; (c) image informatics in the context of scanning tunneling potentiometry.
Chunjing Jia
Webpage: https://www.phys.ufl.edu/wp/index.php/people/faculty/chunjing-jia/
Email: cjia1@ufl.edu
Ass. Professor of Physics. Dr. Jia is interested in utilizing a broad range of computational methods including many-body calculations, such as exact diagonalization and tensor-network based algorithms, ab initio density functional theory calculations, and machine learning methods, to understanding the underlying physics of quantum materials.
Links
Jiabin Yu
Webpage: https://www.phys.ufl.edu/wp/index.php/people/faculty/jiabin-yu/
Email: yujiabin@ufl.edu
Ass. Professor of Physics. Dr. Yu is interested in topological quantum materials, strongly correlated systems, moiré superlattices, topological quantum field theory, superconductivity, density functional theory, machine learning, and quantum algorithms.
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- Research
- Publications
- Group
Erik Deumens
Webpage: https://people.clas.ufl.edu/deumens/
Email: deumens@qtp.ufl.edu
Scientist in Chemistry and Physics and Director of UF Research Computing since 2011. His main research interest is in parallel software design for petascale and exascale machines, time-dependent studies of the interaction of electrons and nuclei in molecules using the Electron Nuclear Dynamics method, and the principles of quantum mechanics.
Links
Ajith Perera
Webpage: http://users.clas.ufl.edu/perera/
Email: perera@.qtp.ufl.edu
Scientist, Chemistry. Research focuses on coupled-cluster and many-body methods and their efficient computational implementation for prediction and interpretation of molecular structure and properties. Code development includes ACES-II and ACES-III.
Simon Phillpot
Webpage: http://phillpot.mse.ufl.edu/
Email: sphil@mse.ufl.edu
Professor and former Chair of Materials Science and Engineering. His research interests include multiscale simulation.
Links
Thanh Lam Nguyen
Webpage:https://scholar.google.com/citations?user=Hqdp0rYAAAAJ&hl=en
Email: tlam.nguyen@ufl.edu
Associate Scientist of Chemistry. He is interested in investigating reaction mechanisms, kinetics, dynamics, and thermochemistry of importantly elementary reactions occurring in various environments such as combustion, atmosphere, and interstellar mediums using master-equation, molecular dynamics, and high-accuracy potential energy surface calculations.
Links
- CV
- pTS software : it can be used to solve a (fixed-J) master equation in parallel using a steady-state approach to obtain reaction rate constants and product yields as a function of temperature and pressure, k(T,p).
- pTDME software: it can be used to solve a (fixed-J) master equation in parallel using time-dependent approach to obtain reaction rate constants and product yields as a function of temperature and pressure, k(T,p).
- full_TDME software (available on request) tlam.nguyen@ufl.edu : it can be used to solve a (pragmatic) two dimensional (E,J-resolved) master equation based on eigenvalues/eigenvectors technique.